2-(4-chlorophenyl)-3-((4-(2-pyridyl)piperazino)methyl)benzo[d]imidazo[2,1-b][1,3]thiazole

ID: ALA2171982

Chembl Id: CHEMBL2171982

PubChem CID: 71453557

Max Phase: Preclinical

Molecular Formula: C25H22ClN5S

Molecular Weight: 460.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2nc3sc4ccccc4n3c2CN2CCN(c3ccccn3)CC2)cc1

Standard InChI:  InChI=1S/C25H22ClN5S/c26-19-10-8-18(9-11-19)24-21(31-20-5-1-2-6-22(20)32-25(31)28-24)17-29-13-15-30(16-14-29)23-7-3-4-12-27-23/h1-12H,13-17H2

Standard InChI Key:  LDUCEHZGRHNXIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2171982

   2-(4-Chlorophenyl)-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.01

Molecular Weight (Monoisotopic): 459.1284

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 36.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.24

CX LogP: 5.53

CX LogD: 5.30

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -2.15

References

1. Pushpavalli SN, Ramaiah MJ, Lavanya A, Ganesh AR, Kumbhare RM, Bhadra K, Bhadra U, Pal-Bhadra M..  (2012)  Imidazo-benzothiazoles a potent microRNA modulator involved in cell proliferation.,  22  (20): [PMID:22981648] [10.1016/j.bmcl.2012.08.058]

Source

Source(1):

• Scientific Literature